Structure of PDB 8h0d Chain A Binding Site BS01

Receptor Information
>8h0d Chain A (length=390) Species: 663 (Vibrio alginolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSAAEVVSAQENQTYTYVRCWYRTSHSKDDAATDWKWAKNQDGSDFTID
GYWWSSVSFKNMFYTNTSQNVIRQRCEETLDLANENADITFFAADNRYSY
NHTIWSNDAAMQPDQINKVVALGDSLSDTGNIFNASQWRFPNPNSWFLGH
FSNGFVWTEYVAKAKNLPLYNWAVGGAAGENQYIALTGVGEQVSSYLTYT
KLAKNYNPANTLFTLEFGLNDFMNYNRSVPEVKADYAEALIRLTDAGAKN
FMLMTLPDATKAPQFKYSTQEEIETIRAKVLKMNEFIKAQAMYYKAQGYN
IALFDTHALFEKLTSAPEEHGFVNASDPCLDINRSSSVDYMYTHSLRSEC
AASGADKFVFWDVTHPTTATHRYVAEKMLESSNNLEEFRF
Ligand information
Ligand IDHXA
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-KUBAVDMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
CACTVS 3.341CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
ACDLabs 10.04O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
FormulaC22 H32 O2
NameDOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
ChEMBLCHEMBL367149
DrugBankDB03756
ZINCZINC000004474564
PDB chain8h0d Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8h0d Catalytic site flexibility facilitates the substrate and catalytic promiscuity of Vibrio dual lipase/transferase.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		D152 S153 L154 W185 G204 A205 L247 N248 M282 P285 A287 T334 F338 F388 T392 V402
Binding residue
(residue number reindexed from 1)		D124 S125 L126 W157 G176 A177 L219 N220 M254 P257 A259 T306 F310 F360 T364 V374
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0016788 hydrolase activity, acting on ester bonds
Biological Process
GO:0006629 lipid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8h0d, PDBe:8h0d, PDBj:8h0d
PDBsum8h0d
PubMed37558668
UniProtA0A7Y4B3E8

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